3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199279
• Molecular Formular: C24H16O7
• Molecular Mass: 416.37964
• Monoisotopic Mass: 416.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16O7/c1-27-19-5-3-2-4-16(19)18-12-28-21-11-15(7-8-17(21)23(18)25)31-24(26)14-6-9-20-22(10-14)30-13-29-20/h2-12H,13H2,1H3
• InChIKey: GFLYMJMLRBBHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 3-(2-methoxyphenyl)-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164255189
• PubChem CID: 1523044

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4645658
• LogD (pH = 7.4): 4.4645658
• Log P: 4.4645658
• Molar Refractivity: 109.7732 cm^3
• Polarizability: 42.425663 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds